USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 419 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 GLN : amide:sc= 0.671 K(o=1.8,f=-0.92) USER MOD Set 1.2: A 26 TYR OH : rot 116:sc= 1.11 USER MOD Single : A 1 THR N :NH3+ 133:sc= 1.07 (180deg=0.199) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.219 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 MET CE :methyl 163:sc= 0 (180deg=-0.108) USER MOD Single : A 9 ASN : amide:sc= 0.145 K(o=0.14,f=-11!) USER MOD Single : A 13 GLN : amide:sc= -0.321 K(o=-0.32,f=-4.4!) USER MOD Single : A 16 LYS NZ :NH3+ 173:sc= 1.15 (180deg=1.03) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.571 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 62:sc= 0.366 USER MOD Single : A 31 THR OG1 : rot 77:sc= 0.837 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 53:sc= 0.157 USER MOD Single : A 44 THR OG1 : rot 148:sc= 1.23 USER MOD Single : A 47 TYR OH : rot 17:sc=4.86e-06 USER MOD Single : A 51 LYS NZ :NH3+ 138:sc= 1.35 (180deg=-5.03!) USER MOD Single : A 52 LYS NZ :NH3+ 151:sc= 0.219 (180deg=-1.88!) USER MOD Single : A 53 TYR OH : rot 166:sc= 0.951 USER MOD Single : A 59 THR OG1 : rot -54:sc= 0.753 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 6.201 11.732 7.936 1.00 0.00 N ATOM 2 CA THR A 1 6.116 10.288 8.004 1.00 0.00 C ATOM 3 C THR A 1 7.498 9.799 7.610 1.00 0.00 C ATOM 4 O THR A 1 8.230 10.591 7.033 1.00 0.00 O ATOM 5 CB THR A 1 5.037 9.875 6.986 1.00 0.00 C ATOM 6 OG1 THR A 1 4.129 10.970 6.965 1.00 0.00 O ATOM 7 CG2 THR A 1 4.357 8.547 7.358 1.00 0.00 C ATOM 0 H1 THR A 1 5.378 12.104 7.420 1.00 0.00 H new ATOM 0 H2 THR A 1 6.213 12.125 8.899 1.00 0.00 H new ATOM 0 H3 THR A 1 7.073 12.005 7.440 1.00 0.00 H new ATOM 0 HA THR A 1 5.846 9.879 8.977 1.00 0.00 H new ATOM 0 HB THR A 1 5.459 9.682 6.000 1.00 0.00 H new ATOM 0 HG1 THR A 1 3.405 10.783 6.332 1.00 0.00 H new ATOM 0 HG21 THR A 1 3.605 8.301 6.609 1.00 0.00 H new ATOM 0 HG22 THR A 1 5.104 7.754 7.396 1.00 0.00 H new ATOM 0 HG23 THR A 1 3.880 8.643 8.333 1.00 0.00 H new ATOM 17 N ALA A 2 7.799 8.525 7.926 1.00 0.00 N ATOM 18 CA ALA A 2 9.097 7.943 7.582 1.00 0.00 C ATOM 19 C ALA A 2 8.897 6.571 6.918 1.00 0.00 C ATOM 20 O ALA A 2 9.732 5.682 7.006 1.00 0.00 O ATOM 21 CB ALA A 2 9.950 7.817 8.850 1.00 0.00 C ATOM 0 H ALA A 2 7.165 7.891 8.413 1.00 0.00 H new ATOM 0 HA ALA A 2 9.614 8.591 6.874 1.00 0.00 H new ATOM 0 HB1 ALA A 2 10.917 7.384 8.596 1.00 0.00 H new ATOM 0 HB2 ALA A 2 10.098 8.804 9.288 1.00 0.00 H new ATOM 0 HB3 ALA A 2 9.442 7.174 9.568 1.00 0.00 H new ATOM 27 N LEU A 3 7.730 6.460 6.252 1.00 0.00 N ATOM 28 CA LEU A 3 7.363 5.235 5.550 1.00 0.00 C ATOM 29 C LEU A 3 7.317 5.594 4.050 1.00 0.00 C ATOM 30 O LEU A 3 6.270 5.735 3.429 1.00 0.00 O ATOM 31 CB LEU A 3 6.024 4.692 6.105 1.00 0.00 C ATOM 32 CG LEU A 3 5.970 3.151 6.164 1.00 0.00 C ATOM 33 CD1 LEU A 3 6.416 2.470 4.869 1.00 0.00 C ATOM 34 CD2 LEU A 3 6.738 2.583 7.367 1.00 0.00 C ATOM 0 H LEU A 3 7.036 7.205 6.191 1.00 0.00 H new ATOM 0 HA LEU A 3 8.082 4.429 5.698 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.864 5.093 7.106 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.206 5.054 5.482 1.00 0.00 H new ATOM 0 HG LEU A 3 4.914 2.916 6.294 1.00 0.00 H new ATOM 0 HD11 LEU A 3 6.351 1.388 4.986 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.769 2.786 4.050 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.446 2.750 4.647 1.00 0.00 H new ATOM 0 HD21 LEU A 3 6.669 1.495 7.362 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.785 2.880 7.304 1.00 0.00 H new ATOM 0 HD23 LEU A 3 6.306 2.970 8.290 1.00 0.00 H new ATOM 46 N PHE A 4 8.557 5.768 3.558 1.00 0.00 N ATOM 47 CA PHE A 4 8.881 6.154 2.182 1.00 0.00 C ATOM 48 C PHE A 4 8.214 5.193 1.164 1.00 0.00 C ATOM 49 O PHE A 4 7.866 4.072 1.502 1.00 0.00 O ATOM 50 CB PHE A 4 10.430 6.142 2.083 1.00 0.00 C ATOM 51 CG PHE A 4 11.045 6.957 3.194 1.00 0.00 C ATOM 52 CD1 PHE A 4 10.976 8.347 3.167 1.00 0.00 C ATOM 53 CD2 PHE A 4 11.675 6.335 4.270 1.00 0.00 C ATOM 54 CE1 PHE A 4 11.516 9.102 4.200 1.00 0.00 C ATOM 55 CE2 PHE A 4 12.213 7.087 5.305 1.00 0.00 C ATOM 56 CZ PHE A 4 12.134 8.472 5.271 1.00 0.00 C ATOM 0 H PHE A 4 9.389 5.637 4.134 1.00 0.00 H new ATOM 0 HA PHE A 4 8.496 7.144 1.939 1.00 0.00 H new ATOM 0 HB2 PHE A 4 10.794 5.116 2.134 1.00 0.00 H new ATOM 0 HB3 PHE A 4 10.740 6.542 1.118 1.00 0.00 H new ATOM 0 HD1 PHE A 4 10.498 8.843 2.335 1.00 0.00 H new ATOM 0 HD2 PHE A 4 11.745 5.258 4.299 1.00 0.00 H new ATOM 0 HE1 PHE A 4 11.455 10.180 4.170 1.00 0.00 H new ATOM 0 HE2 PHE A 4 12.693 6.594 6.137 1.00 0.00 H new ATOM 0 HZ PHE A 4 12.552 9.058 6.076 1.00 0.00 H new ATOM 66 N THR A 5 8.095 5.659 -0.104 1.00 0.00 N ATOM 67 CA THR A 5 7.426 4.832 -1.113 1.00 0.00 C ATOM 68 C THR A 5 8.326 3.695 -1.632 1.00 0.00 C ATOM 69 O THR A 5 7.864 2.614 -1.986 1.00 0.00 O ATOM 70 CB THR A 5 7.086 5.718 -2.330 1.00 0.00 C ATOM 71 OG1 THR A 5 8.237 6.390 -2.825 1.00 0.00 O ATOM 72 CG2 THR A 5 5.897 6.665 -2.101 1.00 0.00 C ATOM 0 H THR A 5 8.439 6.561 -0.433 1.00 0.00 H new ATOM 0 HA THR A 5 6.542 4.401 -0.642 1.00 0.00 H new ATOM 0 HB THR A 5 6.747 5.037 -3.110 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.988 6.941 -3.596 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.722 7.253 -3.002 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.006 6.081 -1.870 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.119 7.333 -1.269 1.00 0.00 H new ATOM 80 N MET A 6 9.623 4.040 -1.638 1.00 0.00 N ATOM 81 CA MET A 6 10.745 3.185 -2.033 1.00 0.00 C ATOM 82 C MET A 6 10.370 2.139 -3.112 1.00 0.00 C ATOM 83 O MET A 6 10.376 0.937 -2.883 1.00 0.00 O ATOM 84 CB MET A 6 11.419 2.554 -0.791 1.00 0.00 C ATOM 85 CG MET A 6 10.471 2.242 0.379 1.00 0.00 C ATOM 86 SD MET A 6 11.259 1.181 1.605 1.00 0.00 S ATOM 87 CE MET A 6 10.512 -0.388 1.127 1.00 0.00 C ATOM 0 H MET A 6 9.929 4.970 -1.353 1.00 0.00 H new ATOM 0 HA MET A 6 11.481 3.827 -2.516 1.00 0.00 H new ATOM 0 HB2 MET A 6 11.912 1.631 -1.095 1.00 0.00 H new ATOM 0 HB3 MET A 6 12.198 3.230 -0.437 1.00 0.00 H new ATOM 0 HG2 MET A 6 10.156 3.173 0.851 1.00 0.00 H new ATOM 0 HG3 MET A 6 9.572 1.756 0.000 1.00 0.00 H new ATOM 0 HE1 MET A 6 11.085 -1.210 1.556 1.00 0.00 H new ATOM 0 HE2 MET A 6 9.487 -0.430 1.495 1.00 0.00 H new ATOM 0 HE3 MET A 6 10.512 -0.475 0.040 1.00 0.00 H new ATOM 97 N GLY A 7 10.055 2.693 -4.302 1.00 0.00 N ATOM 98 CA GLY A 7 9.683 1.883 -5.465 1.00 0.00 C ATOM 99 C GLY A 7 8.238 2.170 -5.893 1.00 0.00 C ATOM 100 O GLY A 7 7.901 2.170 -7.068 1.00 0.00 O ATOM 0 H GLY A 7 10.053 3.698 -4.475 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.360 2.095 -6.292 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.792 0.825 -5.226 1.00 0.00 H new ATOM 104 N GLY A 8 7.436 2.424 -4.840 1.00 0.00 N ATOM 105 CA GLY A 8 6.017 2.769 -4.894 1.00 0.00 C ATOM 106 C GLY A 8 5.617 3.723 -6.032 1.00 0.00 C ATOM 107 O GLY A 8 6.438 4.424 -6.607 1.00 0.00 O ATOM 0 H GLY A 8 7.787 2.390 -3.883 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.440 1.850 -4.993 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.734 3.223 -3.944 1.00 0.00 H new ATOM 111 N ASN A 9 4.297 3.695 -6.320 1.00 0.00 N ATOM 112 CA ASN A 9 3.766 4.468 -7.449 1.00 0.00 C ATOM 113 C ASN A 9 2.858 5.625 -7.000 1.00 0.00 C ATOM 114 O ASN A 9 2.336 6.368 -7.822 1.00 0.00 O ATOM 115 CB ASN A 9 3.020 3.514 -8.415 1.00 0.00 C ATOM 116 CG ASN A 9 1.683 2.967 -7.876 1.00 0.00 C ATOM 117 OD1 ASN A 9 1.179 3.381 -6.844 1.00 0.00 O ATOM 118 ND2 ASN A 9 1.095 2.044 -8.646 1.00 0.00 N ATOM 0 H ASN A 9 3.602 3.160 -5.799 1.00 0.00 H new ATOM 0 HA ASN A 9 4.607 4.930 -7.967 1.00 0.00 H new ATOM 0 HB2 ASN A 9 2.831 4.041 -9.350 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.673 2.673 -8.650 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.190 1.658 -8.378 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.552 1.726 -9.501 1.00 0.00 H new ATOM 125 N ALA A 10 2.692 5.751 -5.672 1.00 0.00 N ATOM 126 CA ALA A 10 1.792 6.760 -5.121 1.00 0.00 C ATOM 127 C ALA A 10 2.369 8.190 -5.081 1.00 0.00 C ATOM 128 O ALA A 10 2.276 8.869 -4.069 1.00 0.00 O ATOM 129 CB ALA A 10 1.427 6.316 -3.708 1.00 0.00 C ATOM 0 H ALA A 10 3.164 5.174 -4.976 1.00 0.00 H new ATOM 0 HA ALA A 10 0.928 6.823 -5.782 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.753 7.046 -3.260 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.935 5.344 -3.748 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.332 6.240 -3.105 1.00 0.00 H new ATOM 135 N GLU A 11 2.958 8.622 -6.209 1.00 0.00 N ATOM 136 CA GLU A 11 3.472 9.989 -6.341 1.00 0.00 C ATOM 137 C GLU A 11 4.401 10.448 -5.185 1.00 0.00 C ATOM 138 O GLU A 11 4.413 11.611 -4.805 1.00 0.00 O ATOM 139 CB GLU A 11 2.290 10.965 -6.497 1.00 0.00 C ATOM 140 CG GLU A 11 1.320 10.567 -7.622 1.00 0.00 C ATOM 141 CD GLU A 11 0.178 11.588 -7.722 1.00 0.00 C ATOM 142 OE1 GLU A 11 -0.745 11.516 -6.912 1.00 0.00 O ATOM 143 OE2 GLU A 11 0.226 12.443 -8.605 1.00 0.00 O ATOM 0 H GLU A 11 3.088 8.043 -7.039 1.00 0.00 H new ATOM 0 HA GLU A 11 4.102 9.993 -7.231 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.743 11.016 -5.556 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.676 11.965 -6.696 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.854 10.513 -8.571 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.914 9.574 -7.428 1.00 0.00 H new ATOM 150 N GLY A 12 5.180 9.484 -4.649 1.00 0.00 N ATOM 151 CA GLY A 12 6.123 9.823 -3.569 1.00 0.00 C ATOM 152 C GLY A 12 5.446 9.912 -2.179 1.00 0.00 C ATOM 153 O GLY A 12 6.117 10.126 -1.179 1.00 0.00 O ATOM 0 H GLY A 12 5.176 8.504 -4.933 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.913 9.072 -3.535 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.599 10.777 -3.796 1.00 0.00 H new ATOM 157 N GLN A 13 4.106 9.747 -2.150 1.00 0.00 N ATOM 158 CA GLN A 13 3.375 9.819 -0.885 1.00 0.00 C ATOM 159 C GLN A 13 3.719 8.589 -0.009 1.00 0.00 C ATOM 160 O GLN A 13 3.672 7.463 -0.485 1.00 0.00 O ATOM 161 CB GLN A 13 1.848 9.860 -1.116 1.00 0.00 C ATOM 162 CG GLN A 13 1.316 11.118 -1.839 1.00 0.00 C ATOM 163 CD GLN A 13 1.471 12.387 -0.973 1.00 0.00 C ATOM 164 OE1 GLN A 13 2.004 12.356 0.127 1.00 0.00 O ATOM 165 NE2 GLN A 13 0.936 13.497 -1.503 1.00 0.00 N ATOM 0 H GLN A 13 3.528 9.568 -2.971 1.00 0.00 H new ATOM 0 HA GLN A 13 3.675 10.738 -0.380 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.562 8.982 -1.695 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.350 9.780 -0.150 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.853 11.251 -2.778 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.265 10.976 -2.090 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.504 13.464 -2.426 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.962 14.374 -0.983 1.00 0.00 H new ATOM 174 N PRO A 14 4.059 8.823 1.288 1.00 0.00 N ATOM 175 CA PRO A 14 4.396 7.733 2.202 1.00 0.00 C ATOM 176 C PRO A 14 3.154 6.880 2.521 1.00 0.00 C ATOM 177 O PRO A 14 2.028 7.321 2.324 1.00 0.00 O ATOM 178 CB PRO A 14 4.925 8.451 3.453 1.00 0.00 C ATOM 179 CG PRO A 14 4.265 9.835 3.422 1.00 0.00 C ATOM 180 CD PRO A 14 4.085 10.136 1.932 1.00 0.00 C ATOM 0 HA PRO A 14 5.125 7.039 1.785 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.662 7.908 4.361 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.012 8.531 3.433 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.309 9.831 3.945 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.891 10.585 3.906 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.162 10.686 1.748 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.902 10.748 1.550 1.00 0.00 H new ATOM 188 N CYS A 15 3.418 5.649 3.012 1.00 0.00 N ATOM 189 CA CYS A 15 2.330 4.718 3.343 1.00 0.00 C ATOM 190 C CYS A 15 1.218 5.383 4.171 1.00 0.00 C ATOM 191 O CYS A 15 1.463 6.223 5.031 1.00 0.00 O ATOM 192 CB CYS A 15 2.834 3.584 4.243 1.00 0.00 C ATOM 193 SG CYS A 15 3.830 2.340 3.400 1.00 0.00 S ATOM 0 H CYS A 15 4.356 5.287 3.183 1.00 0.00 H new ATOM 0 HA CYS A 15 1.960 4.369 2.379 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.424 4.015 5.052 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.975 3.093 4.701 1.00 0.00 H new ATOM 198 N LYS A 16 -0.010 4.916 3.867 1.00 0.00 N ATOM 199 CA LYS A 16 -1.191 5.404 4.550 1.00 0.00 C ATOM 200 C LYS A 16 -1.771 4.255 5.380 1.00 0.00 C ATOM 201 O LYS A 16 -2.248 3.253 4.870 1.00 0.00 O ATOM 202 CB LYS A 16 -2.194 5.907 3.500 1.00 0.00 C ATOM 203 CG LYS A 16 -3.464 6.618 4.030 1.00 0.00 C ATOM 204 CD LYS A 16 -3.187 7.710 5.076 1.00 0.00 C ATOM 205 CE LYS A 16 -3.057 7.143 6.493 1.00 0.00 C ATOM 206 NZ LYS A 16 -3.721 7.808 7.608 1.00 0.00 N ATOM 0 H LYS A 16 -0.193 4.207 3.157 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.955 6.232 5.218 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.672 6.595 2.835 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.508 5.056 2.896 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.995 7.063 3.189 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.128 5.872 4.467 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.270 8.237 4.813 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.993 8.443 5.054 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.420 6.116 6.466 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.994 7.099 6.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.625 7.227 8.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.283 8.737 7.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.729 7.934 7.386 1.00 0.00 H new ATOM 220 N PHE A 17 -1.706 4.499 6.697 1.00 0.00 N ATOM 221 CA PHE A 17 -2.265 3.606 7.698 1.00 0.00 C ATOM 222 C PHE A 17 -3.334 4.439 8.444 1.00 0.00 C ATOM 223 O PHE A 17 -3.072 5.586 8.814 1.00 0.00 O ATOM 224 CB PHE A 17 -1.165 3.165 8.685 1.00 0.00 C ATOM 225 CG PHE A 17 -0.031 2.422 8.021 1.00 0.00 C ATOM 226 CD1 PHE A 17 -0.259 1.276 7.268 1.00 0.00 C ATOM 227 CD2 PHE A 17 1.281 2.861 8.171 1.00 0.00 C ATOM 228 CE1 PHE A 17 0.799 0.580 6.701 1.00 0.00 C ATOM 229 CE2 PHE A 17 2.339 2.163 7.614 1.00 0.00 C ATOM 230 CZ PHE A 17 2.103 1.011 6.881 1.00 0.00 C ATOM 0 H PHE A 17 -1.260 5.328 7.090 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.687 2.707 7.249 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.767 4.044 9.191 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.608 2.529 9.451 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.270 0.924 7.123 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.477 3.763 8.732 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.604 -0.305 6.114 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.350 2.517 7.751 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.926 0.456 6.455 1.00 0.00 H new ATOM 240 N PRO A 18 -4.559 3.882 8.620 1.00 0.00 N ATOM 241 CA PRO A 18 -5.058 2.670 7.971 1.00 0.00 C ATOM 242 C PRO A 18 -5.385 2.937 6.489 1.00 0.00 C ATOM 243 O PRO A 18 -5.794 4.035 6.132 1.00 0.00 O ATOM 244 CB PRO A 18 -6.381 2.386 8.698 1.00 0.00 C ATOM 245 CG PRO A 18 -6.861 3.757 9.178 1.00 0.00 C ATOM 246 CD PRO A 18 -5.570 4.532 9.455 1.00 0.00 C ATOM 0 HA PRO A 18 -4.331 1.859 8.015 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.108 1.923 8.031 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.235 1.702 9.534 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.469 4.253 8.421 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.475 3.672 10.075 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.678 5.586 9.198 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.300 4.487 10.510 1.00 0.00 H new ATOM 254 N PHE A 19 -5.221 1.875 5.679 1.00 0.00 N ATOM 255 CA PHE A 19 -5.693 1.912 4.294 1.00 0.00 C ATOM 256 C PHE A 19 -6.735 0.785 4.169 1.00 0.00 C ATOM 257 O PHE A 19 -6.550 -0.300 4.706 1.00 0.00 O ATOM 258 CB PHE A 19 -4.597 1.777 3.219 1.00 0.00 C ATOM 259 CG PHE A 19 -3.785 0.479 3.287 1.00 0.00 C ATOM 260 CD1 PHE A 19 -2.788 0.210 4.246 1.00 0.00 C ATOM 261 CD2 PHE A 19 -4.036 -0.496 2.312 1.00 0.00 C ATOM 262 CE1 PHE A 19 -2.028 -0.949 4.175 1.00 0.00 C ATOM 263 CE2 PHE A 19 -3.270 -1.681 2.254 1.00 0.00 C ATOM 264 CZ PHE A 19 -2.256 -1.880 3.176 1.00 0.00 C ATOM 0 H PHE A 19 -4.774 1.001 5.957 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.110 2.900 4.098 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.062 1.847 2.236 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.914 2.621 3.309 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.613 0.914 5.046 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.827 -0.339 1.594 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.252 -1.126 4.905 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.473 -2.425 1.498 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.640 -2.765 3.115 1.00 0.00 H new ATOM 274 N ARG A 20 -7.841 1.094 3.467 1.00 0.00 N ATOM 275 CA ARG A 20 -8.917 0.122 3.277 1.00 0.00 C ATOM 276 C ARG A 20 -8.650 -0.620 1.970 1.00 0.00 C ATOM 277 O ARG A 20 -8.566 -0.007 0.913 1.00 0.00 O ATOM 278 CB ARG A 20 -10.269 0.859 3.137 1.00 0.00 C ATOM 279 CG ARG A 20 -11.570 0.052 3.343 1.00 0.00 C ATOM 280 CD ARG A 20 -11.987 -0.240 4.826 1.00 0.00 C ATOM 281 NE ARG A 20 -11.172 0.477 5.838 1.00 0.00 N ATOM 282 CZ ARG A 20 -11.248 1.811 6.043 1.00 0.00 C ATOM 283 NH1 ARG A 20 -12.094 2.566 5.355 1.00 0.00 N ATOM 284 NH2 ARG A 20 -10.432 2.376 6.922 1.00 0.00 N ATOM 0 H ARG A 20 -8.006 2.000 3.029 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.955 -0.560 4.127 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.273 1.683 3.850 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.306 1.299 2.141 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -12.385 0.590 2.860 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.466 -0.901 2.824 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -13.034 0.034 4.958 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.912 -1.312 5.009 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.522 -0.064 6.408 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.703 2.142 4.656 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.135 3.571 5.525 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -9.759 1.805 7.433 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.478 3.381 7.087 1.00 0.00 H new ATOM 298 N PHE A 21 -8.541 -1.945 2.089 1.00 0.00 N ATOM 299 CA PHE A 21 -8.349 -2.788 0.919 1.00 0.00 C ATOM 300 C PHE A 21 -9.285 -3.970 1.167 1.00 0.00 C ATOM 301 O PHE A 21 -9.516 -4.351 2.301 1.00 0.00 O ATOM 302 CB PHE A 21 -6.870 -3.183 0.835 1.00 0.00 C ATOM 303 CG PHE A 21 -6.588 -4.248 -0.190 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.117 -4.176 -1.471 1.00 0.00 C ATOM 305 CD2 PHE A 21 -5.784 -5.326 0.141 1.00 0.00 C ATOM 306 CE1 PHE A 21 -6.819 -5.144 -2.421 1.00 0.00 C ATOM 307 CE2 PHE A 21 -5.479 -6.302 -0.800 1.00 0.00 C ATOM 308 CZ PHE A 21 -5.991 -6.207 -2.087 1.00 0.00 C ATOM 0 H PHE A 21 -8.582 -2.448 2.975 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.579 -2.315 -0.036 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.279 -2.298 0.599 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.541 -3.535 1.813 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.769 -3.356 -1.733 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.389 -5.409 1.143 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.230 -5.070 -3.417 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.844 -7.133 -0.531 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.746 -6.957 -2.825 1.00 0.00 H new ATOM 318 N GLN A 22 -9.872 -4.496 0.091 1.00 0.00 N ATOM 319 CA GLN A 22 -10.831 -5.591 0.199 1.00 0.00 C ATOM 320 C GLN A 22 -12.037 -5.262 1.137 1.00 0.00 C ATOM 321 O GLN A 22 -12.760 -6.157 1.553 1.00 0.00 O ATOM 322 CB GLN A 22 -10.173 -6.915 0.688 1.00 0.00 C ATOM 323 CG GLN A 22 -8.922 -7.418 -0.076 1.00 0.00 C ATOM 324 CD GLN A 22 -8.130 -8.434 0.764 1.00 0.00 C ATOM 325 OE1 GLN A 22 -6.918 -8.349 0.913 1.00 0.00 O ATOM 326 NE2 GLN A 22 -8.879 -9.397 1.312 1.00 0.00 N ATOM 0 H GLN A 22 -9.699 -4.180 -0.863 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.203 -5.725 -0.817 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -9.899 -6.787 1.735 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -10.928 -7.700 0.650 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.227 -7.878 -1.016 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.282 -6.573 -0.328 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -9.886 -9.414 1.151 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -8.443 -10.114 1.891 1.00 0.00 H new ATOM 335 N GLY A 23 -12.206 -3.962 1.468 1.00 0.00 N ATOM 336 CA GLY A 23 -13.274 -3.542 2.376 1.00 0.00 C ATOM 337 C GLY A 23 -12.885 -3.598 3.873 1.00 0.00 C ATOM 338 O GLY A 23 -13.714 -3.351 4.738 1.00 0.00 O ATOM 0 H GLY A 23 -11.621 -3.202 1.121 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.570 -2.523 2.126 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.146 -4.176 2.214 1.00 0.00 H new ATOM 342 N THR A 24 -11.605 -3.915 4.149 1.00 0.00 N ATOM 343 CA THR A 24 -11.087 -4.021 5.515 1.00 0.00 C ATOM 344 C THR A 24 -9.924 -3.028 5.696 1.00 0.00 C ATOM 345 O THR A 24 -9.216 -2.740 4.743 1.00 0.00 O ATOM 346 CB THR A 24 -10.597 -5.474 5.688 1.00 0.00 C ATOM 347 OG1 THR A 24 -11.577 -6.389 5.240 1.00 0.00 O ATOM 348 CG2 THR A 24 -10.167 -5.820 7.119 1.00 0.00 C ATOM 0 H THR A 24 -10.908 -4.103 3.429 1.00 0.00 H new ATOM 0 HA THR A 24 -11.848 -3.784 6.259 1.00 0.00 H new ATOM 0 HB THR A 24 -9.703 -5.558 5.071 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.247 -7.304 5.356 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.836 -6.858 7.159 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.349 -5.166 7.421 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.010 -5.682 7.796 1.00 0.00 H new ATOM 356 N SER A 25 -9.756 -2.510 6.939 1.00 0.00 N ATOM 357 CA SER A 25 -8.634 -1.610 7.198 1.00 0.00 C ATOM 358 C SER A 25 -7.374 -2.438 7.481 1.00 0.00 C ATOM 359 O SER A 25 -7.417 -3.460 8.153 1.00 0.00 O ATOM 360 CB SER A 25 -8.882 -0.703 8.413 1.00 0.00 C ATOM 361 OG SER A 25 -10.041 0.108 8.256 1.00 0.00 O ATOM 0 H SER A 25 -10.361 -2.697 7.738 1.00 0.00 H new ATOM 0 HA SER A 25 -8.515 -0.984 6.314 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.990 -1.318 9.306 1.00 0.00 H new ATOM 0 HB3 SER A 25 -8.013 -0.064 8.570 1.00 0.00 H new ATOM 0 HG SER A 25 -10.160 0.666 9.053 1.00 0.00 H new ATOM 367 N TYR A 26 -6.273 -1.904 6.937 1.00 0.00 N ATOM 368 CA TYR A 26 -4.945 -2.460 7.098 1.00 0.00 C ATOM 369 C TYR A 26 -4.108 -1.346 7.741 1.00 0.00 C ATOM 370 O TYR A 26 -3.905 -0.285 7.159 1.00 0.00 O ATOM 371 CB TYR A 26 -4.341 -2.826 5.734 1.00 0.00 C ATOM 372 CG TYR A 26 -5.020 -3.987 5.056 1.00 0.00 C ATOM 373 CD1 TYR A 26 -6.320 -3.877 4.587 1.00 0.00 C ATOM 374 CD2 TYR A 26 -4.353 -5.195 4.874 1.00 0.00 C ATOM 375 CE1 TYR A 26 -6.944 -4.966 4.005 1.00 0.00 C ATOM 376 CE2 TYR A 26 -4.972 -6.270 4.246 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.286 -6.165 3.836 1.00 0.00 C ATOM 378 OH TYR A 26 -6.959 -7.232 3.279 1.00 0.00 O ATOM 0 H TYR A 26 -6.292 -1.060 6.365 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.968 -3.367 7.702 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.392 -1.956 5.080 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.285 -3.063 5.867 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.847 -2.939 4.676 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -3.337 -5.299 5.227 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -7.969 -4.875 3.676 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -4.425 -7.186 4.079 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.542 -7.472 2.425 1.00 0.00 H new ATOM 388 N ASP A 27 -3.641 -1.661 8.959 1.00 0.00 N ATOM 389 CA ASP A 27 -2.871 -0.724 9.775 1.00 0.00 C ATOM 390 C ASP A 27 -1.421 -1.222 9.887 1.00 0.00 C ATOM 391 O ASP A 27 -0.725 -1.000 10.869 1.00 0.00 O ATOM 392 CB ASP A 27 -3.530 -0.655 11.165 1.00 0.00 C ATOM 393 CG ASP A 27 -4.934 -0.026 11.105 1.00 0.00 C ATOM 394 OD1 ASP A 27 -5.831 -0.613 10.495 1.00 0.00 O ATOM 395 OD2 ASP A 27 -5.115 1.052 11.668 1.00 0.00 O ATOM 0 H ASP A 27 -3.788 -2.569 9.400 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.859 0.269 9.325 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.600 -1.659 11.584 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.900 -0.072 11.837 1.00 0.00 H new ATOM 400 N SER A 28 -1.018 -1.936 8.822 1.00 0.00 N ATOM 401 CA SER A 28 0.314 -2.505 8.747 1.00 0.00 C ATOM 402 C SER A 28 0.495 -2.948 7.292 1.00 0.00 C ATOM 403 O SER A 28 -0.460 -2.978 6.521 1.00 0.00 O ATOM 404 CB SER A 28 0.421 -3.691 9.740 1.00 0.00 C ATOM 405 OG SER A 28 -0.645 -4.603 9.538 1.00 0.00 O ATOM 0 H SER A 28 -1.604 -2.126 8.009 1.00 0.00 H new ATOM 0 HA SER A 28 1.096 -1.797 9.023 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.375 -4.201 9.605 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.400 -3.319 10.764 1.00 0.00 H new ATOM 0 HG SER A 28 -0.563 -5.347 10.171 1.00 0.00 H new ATOM 411 N CYS A 29 1.757 -3.267 6.966 1.00 0.00 N ATOM 412 CA CYS A 29 2.112 -3.720 5.629 1.00 0.00 C ATOM 413 C CYS A 29 1.338 -5.009 5.248 1.00 0.00 C ATOM 414 O CYS A 29 1.055 -5.841 6.105 1.00 0.00 O ATOM 415 CB CYS A 29 3.610 -4.009 5.679 1.00 0.00 C ATOM 416 SG CYS A 29 4.573 -2.622 6.327 1.00 0.00 S ATOM 0 H CYS A 29 2.542 -3.217 7.615 1.00 0.00 H new ATOM 0 HA CYS A 29 1.859 -2.968 4.881 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.785 -4.888 6.300 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.962 -4.252 4.676 1.00 0.00 H new ATOM 421 N THR A 30 1.020 -5.164 3.943 1.00 0.00 N ATOM 422 CA THR A 30 0.326 -6.371 3.489 1.00 0.00 C ATOM 423 C THR A 30 1.061 -6.986 2.280 1.00 0.00 C ATOM 424 O THR A 30 1.631 -6.293 1.452 1.00 0.00 O ATOM 425 CB THR A 30 -1.141 -6.011 3.177 1.00 0.00 C ATOM 426 OG1 THR A 30 -1.948 -7.143 2.925 1.00 0.00 O ATOM 427 CG2 THR A 30 -1.300 -5.171 1.903 1.00 0.00 C ATOM 0 H THR A 30 1.229 -4.485 3.211 1.00 0.00 H new ATOM 0 HA THR A 30 0.327 -7.132 4.269 1.00 0.00 H new ATOM 0 HB THR A 30 -1.448 -5.470 4.072 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.968 -7.714 3.721 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.355 -4.952 1.741 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.748 -4.237 2.012 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.909 -5.726 1.050 1.00 0.00 H new ATOM 435 N THR A 31 0.989 -8.326 2.233 1.00 0.00 N ATOM 436 CA THR A 31 1.524 -9.124 1.121 1.00 0.00 C ATOM 437 C THR A 31 0.415 -9.402 0.090 1.00 0.00 C ATOM 438 O THR A 31 0.633 -9.539 -1.107 1.00 0.00 O ATOM 439 CB THR A 31 2.078 -10.463 1.659 1.00 0.00 C ATOM 440 OG1 THR A 31 2.099 -10.432 3.086 1.00 0.00 O ATOM 441 CG2 THR A 31 3.480 -10.766 1.119 1.00 0.00 C ATOM 0 H THR A 31 0.557 -8.887 2.967 1.00 0.00 H new ATOM 0 HA THR A 31 2.327 -8.566 0.640 1.00 0.00 H new ATOM 0 HB THR A 31 1.419 -11.260 1.314 1.00 0.00 H new ATOM 0 HG1 THR A 31 1.190 -10.562 3.429 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.828 -11.716 1.524 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.446 -10.826 0.031 1.00 0.00 H new ATOM 0 HG23 THR A 31 4.164 -9.972 1.417 1.00 0.00 H new ATOM 449 N GLU A 32 -0.785 -9.501 0.670 1.00 0.00 N ATOM 450 CA GLU A 32 -2.022 -9.839 0.026 1.00 0.00 C ATOM 451 C GLU A 32 -2.232 -8.915 -1.190 1.00 0.00 C ATOM 452 O GLU A 32 -2.330 -7.700 -1.075 1.00 0.00 O ATOM 453 CB GLU A 32 -3.106 -9.723 1.119 1.00 0.00 C ATOM 454 CG GLU A 32 -2.863 -10.639 2.357 1.00 0.00 C ATOM 455 CD GLU A 32 -1.880 -10.102 3.435 1.00 0.00 C ATOM 456 OE1 GLU A 32 -2.316 -9.409 4.350 1.00 0.00 O ATOM 457 OE2 GLU A 32 -0.676 -10.361 3.352 1.00 0.00 O ATOM 0 H GLU A 32 -0.907 -9.333 1.669 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.048 -10.849 -0.383 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.161 -8.687 1.453 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.074 -9.969 0.683 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -3.824 -10.828 2.835 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.489 -11.600 2.003 1.00 0.00 H new ATOM 464 N GLY A 33 -2.243 -9.581 -2.363 1.00 0.00 N ATOM 465 CA GLY A 33 -2.381 -8.883 -3.637 1.00 0.00 C ATOM 466 C GLY A 33 -1.141 -9.058 -4.529 1.00 0.00 C ATOM 467 O GLY A 33 -1.207 -8.845 -5.731 1.00 0.00 O ATOM 0 H GLY A 33 -2.158 -10.594 -2.444 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -3.260 -9.257 -4.162 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.548 -7.822 -3.452 1.00 0.00 H new ATOM 471 N ARG A 34 -0.016 -9.453 -3.897 1.00 0.00 N ATOM 472 CA ARG A 34 1.224 -9.640 -4.677 1.00 0.00 C ATOM 473 C ARG A 34 1.717 -11.080 -4.490 1.00 0.00 C ATOM 474 O ARG A 34 1.516 -11.695 -3.452 1.00 0.00 O ATOM 475 CB ARG A 34 2.303 -8.685 -4.157 1.00 0.00 C ATOM 476 CG ARG A 34 1.942 -7.207 -4.368 1.00 0.00 C ATOM 477 CD ARG A 34 3.185 -6.298 -4.252 1.00 0.00 C ATOM 478 NE ARG A 34 3.961 -6.350 -5.505 1.00 0.00 N ATOM 479 CZ ARG A 34 3.942 -5.374 -6.442 1.00 0.00 C ATOM 480 NH1 ARG A 34 3.168 -4.307 -6.294 1.00 0.00 N ATOM 481 NH2 ARG A 34 4.709 -5.489 -7.517 1.00 0.00 N ATOM 0 H ARG A 34 0.061 -9.641 -2.897 1.00 0.00 H new ATOM 0 HA ARG A 34 1.026 -9.439 -5.730 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.461 -8.867 -3.094 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.245 -8.900 -4.661 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.487 -7.079 -5.350 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.199 -6.904 -3.631 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.879 -5.272 -4.046 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.805 -6.620 -3.416 1.00 0.00 H new ATOM 0 HE ARG A 34 4.545 -7.168 -5.675 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.578 -4.215 -5.467 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.163 -3.578 -7.007 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.306 -6.308 -7.632 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.702 -4.759 -8.229 1.00 0.00 H new ATOM 495 N THR A 35 2.376 -11.567 -5.563 1.00 0.00 N ATOM 496 CA THR A 35 2.945 -12.914 -5.573 1.00 0.00 C ATOM 497 C THR A 35 4.442 -12.866 -5.959 1.00 0.00 C ATOM 498 O THR A 35 5.020 -13.857 -6.382 1.00 0.00 O ATOM 499 CB THR A 35 2.125 -13.770 -6.560 1.00 0.00 C ATOM 500 OG1 THR A 35 0.740 -13.504 -6.425 1.00 0.00 O ATOM 501 CG2 THR A 35 2.290 -15.271 -6.316 1.00 0.00 C ATOM 0 H THR A 35 2.522 -11.043 -6.426 1.00 0.00 H new ATOM 0 HA THR A 35 2.892 -13.361 -4.580 1.00 0.00 H new ATOM 0 HB THR A 35 2.499 -13.506 -7.549 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.238 -14.055 -7.061 1.00 0.00 H new ATOM 0 HG21 THR A 35 1.691 -15.825 -7.039 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.339 -15.545 -6.428 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.958 -15.514 -5.307 1.00 0.00 H new ATOM 509 N ASP A 36 5.028 -11.661 -5.806 1.00 0.00 N ATOM 510 CA ASP A 36 6.418 -11.412 -6.199 1.00 0.00 C ATOM 511 C ASP A 36 7.381 -11.247 -4.997 1.00 0.00 C ATOM 512 O ASP A 36 8.591 -11.164 -5.181 1.00 0.00 O ATOM 513 CB ASP A 36 6.452 -10.190 -7.135 1.00 0.00 C ATOM 514 CG ASP A 36 5.891 -8.901 -6.513 1.00 0.00 C ATOM 515 OD1 ASP A 36 5.493 -8.898 -5.350 1.00 0.00 O ATOM 516 OD2 ASP A 36 5.847 -7.888 -7.204 1.00 0.00 O ATOM 0 H ASP A 36 4.554 -10.848 -5.412 1.00 0.00 H new ATOM 0 HA ASP A 36 6.785 -12.293 -6.725 1.00 0.00 H new ATOM 0 HB2 ASP A 36 7.482 -10.012 -7.444 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.884 -10.421 -8.036 1.00 0.00 H new ATOM 521 N GLY A 37 6.806 -11.270 -3.772 1.00 0.00 N ATOM 522 CA GLY A 37 7.634 -11.274 -2.567 1.00 0.00 C ATOM 523 C GLY A 37 7.942 -9.905 -1.950 1.00 0.00 C ATOM 524 O GLY A 37 8.985 -9.760 -1.326 1.00 0.00 O ATOM 0 H GLY A 37 5.800 -11.286 -3.604 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.138 -11.885 -1.813 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.579 -11.763 -2.803 1.00 0.00 H new ATOM 528 N TYR A 38 7.022 -8.927 -2.118 1.00 0.00 N ATOM 529 CA TYR A 38 7.245 -7.603 -1.514 1.00 0.00 C ATOM 530 C TYR A 38 5.958 -7.167 -0.802 1.00 0.00 C ATOM 531 O TYR A 38 4.873 -7.224 -1.369 1.00 0.00 O ATOM 532 CB TYR A 38 7.656 -6.561 -2.581 1.00 0.00 C ATOM 533 CG TYR A 38 8.653 -7.151 -3.540 1.00 0.00 C ATOM 534 CD1 TYR A 38 9.899 -7.586 -3.116 1.00 0.00 C ATOM 535 CD2 TYR A 38 8.318 -7.354 -4.865 1.00 0.00 C ATOM 536 CE1 TYR A 38 10.738 -8.272 -3.966 1.00 0.00 C ATOM 537 CE2 TYR A 38 9.154 -8.036 -5.716 1.00 0.00 C ATOM 538 CZ TYR A 38 10.362 -8.530 -5.268 1.00 0.00 C ATOM 539 OH TYR A 38 11.153 -9.296 -6.093 1.00 0.00 O ATOM 0 H TYR A 38 6.154 -9.026 -2.645 1.00 0.00 H new ATOM 0 HA TYR A 38 8.063 -7.669 -0.796 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.775 -6.224 -3.126 1.00 0.00 H new ATOM 0 HB3 TYR A 38 8.085 -5.685 -2.095 1.00 0.00 H new ATOM 0 HD1 TYR A 38 10.217 -7.384 -2.104 1.00 0.00 H new ATOM 0 HD2 TYR A 38 7.381 -6.969 -5.239 1.00 0.00 H new ATOM 0 HE1 TYR A 38 11.699 -8.611 -3.610 1.00 0.00 H new ATOM 0 HE2 TYR A 38 8.863 -8.187 -6.745 1.00 0.00 H new ATOM 0 HH TYR A 38 10.729 -9.373 -6.973 1.00 0.00 H new ATOM 549 N ARG A 39 6.133 -6.728 0.456 1.00 0.00 N ATOM 550 CA ARG A 39 4.960 -6.253 1.224 1.00 0.00 C ATOM 551 C ARG A 39 4.770 -4.753 0.902 1.00 0.00 C ATOM 552 O ARG A 39 5.709 -3.965 0.903 1.00 0.00 O ATOM 553 CB ARG A 39 5.189 -6.605 2.715 1.00 0.00 C ATOM 554 CG ARG A 39 5.043 -8.121 2.957 1.00 0.00 C ATOM 555 CD ARG A 39 5.491 -8.635 4.348 1.00 0.00 C ATOM 556 NE ARG A 39 4.809 -7.992 5.468 1.00 0.00 N ATOM 557 CZ ARG A 39 3.481 -8.031 5.721 1.00 0.00 C ATOM 558 NH1 ARG A 39 2.630 -8.732 4.977 1.00 0.00 N ATOM 559 NH2 ARG A 39 3.010 -7.338 6.746 1.00 0.00 N ATOM 0 H ARG A 39 7.026 -6.690 0.947 1.00 0.00 H new ATOM 0 HA ARG A 39 4.022 -6.738 0.954 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.183 -6.279 3.020 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.473 -6.064 3.334 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.998 -8.393 2.811 1.00 0.00 H new ATOM 0 HG3 ARG A 39 5.618 -8.647 2.195 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.318 -9.710 4.400 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.565 -8.480 4.453 1.00 0.00 H new ATOM 0 HE ARG A 39 5.389 -7.464 6.121 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.972 -9.268 4.180 1.00 0.00 H new ATOM 0 HH12 ARG A 39 1.636 -8.733 5.204 1.00 0.00 H new ATOM 0 HH21 ARG A 39 3.645 -6.790 7.326 1.00 0.00 H new ATOM 0 HH22 ARG A 39 2.012 -7.352 6.956 1.00 0.00 H new ATOM 573 N TRP A 40 3.503 -4.433 0.554 1.00 0.00 N ATOM 574 CA TRP A 40 3.090 -3.112 0.100 1.00 0.00 C ATOM 575 C TRP A 40 2.084 -2.514 1.096 1.00 0.00 C ATOM 576 O TRP A 40 1.523 -3.210 1.934 1.00 0.00 O ATOM 577 CB TRP A 40 2.468 -3.216 -1.320 1.00 0.00 C ATOM 578 CG TRP A 40 1.152 -3.990 -1.330 1.00 0.00 C ATOM 579 CD1 TRP A 40 1.004 -5.383 -1.396 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.194 -3.456 -1.282 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.312 -5.702 -1.396 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.077 -4.556 -1.329 1.00 0.00 C ATOM 583 CE3 TRP A 40 -0.709 -2.190 -1.188 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.426 -4.369 -1.285 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.095 -1.988 -1.136 1.00 0.00 C ATOM 586 CH2 TRP A 40 -2.953 -3.087 -1.186 1.00 0.00 C ATOM 0 H TRP A 40 2.737 -5.105 0.586 1.00 0.00 H new ATOM 0 HA TRP A 40 3.958 -2.454 0.048 1.00 0.00 H new ATOM 0 HB2 TRP A 40 2.298 -2.213 -1.712 1.00 0.00 H new ATOM 0 HB3 TRP A 40 3.177 -3.704 -1.988 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.816 -6.093 -1.440 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -0.683 -6.651 -1.439 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.042 -1.341 -1.154 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.089 -5.221 -1.327 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.496 -0.988 -1.058 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.023 -2.942 -1.148 1.00 0.00 H new ATOM 597 N CYS A 41 1.876 -1.194 0.948 1.00 0.00 N ATOM 598 CA CYS A 41 0.886 -0.471 1.729 1.00 0.00 C ATOM 599 C CYS A 41 0.089 0.433 0.776 1.00 0.00 C ATOM 600 O CYS A 41 0.624 0.929 -0.211 1.00 0.00 O ATOM 601 CB CYS A 41 1.603 0.382 2.768 1.00 0.00 C ATOM 602 SG CYS A 41 2.610 1.643 1.941 1.00 0.00 S ATOM 0 H CYS A 41 2.390 -0.612 0.287 1.00 0.00 H new ATOM 0 HA CYS A 41 0.213 -1.163 2.235 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.875 0.858 3.425 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.235 -0.247 3.395 1.00 0.00 H new ATOM 607 N GLY A 42 -1.199 0.637 1.112 1.00 0.00 N ATOM 608 CA GLY A 42 -2.002 1.565 0.326 1.00 0.00 C ATOM 609 C GLY A 42 -1.605 2.988 0.734 1.00 0.00 C ATOM 610 O GLY A 42 -0.951 3.186 1.753 1.00 0.00 O ATOM 0 H GLY A 42 -1.681 0.188 1.891 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.831 1.411 -0.739 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.064 1.398 0.505 1.00 0.00 H new ATOM 614 N THR A 43 -2.028 3.956 -0.103 1.00 0.00 N ATOM 615 CA THR A 43 -1.665 5.349 0.177 1.00 0.00 C ATOM 616 C THR A 43 -2.887 6.265 0.339 1.00 0.00 C ATOM 617 O THR A 43 -2.770 7.481 0.270 1.00 0.00 O ATOM 618 CB THR A 43 -0.670 5.865 -0.884 1.00 0.00 C ATOM 619 OG1 THR A 43 -0.441 4.889 -1.880 1.00 0.00 O ATOM 620 CG2 THR A 43 0.693 6.174 -0.257 1.00 0.00 C ATOM 0 H THR A 43 -2.594 3.807 -0.938 1.00 0.00 H new ATOM 0 HA THR A 43 -1.166 5.373 1.146 1.00 0.00 H new ATOM 0 HB THR A 43 -1.114 6.764 -1.312 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.299 4.583 -2.241 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.374 6.536 -1.027 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.575 6.938 0.511 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.101 5.268 0.192 1.00 0.00 H new ATOM 628 N THR A 44 -4.049 5.635 0.578 1.00 0.00 N ATOM 629 CA THR A 44 -5.270 6.396 0.793 1.00 0.00 C ATOM 630 C THR A 44 -6.138 5.580 1.758 1.00 0.00 C ATOM 631 O THR A 44 -5.903 4.396 1.971 1.00 0.00 O ATOM 632 CB THR A 44 -6.006 6.632 -0.542 1.00 0.00 C ATOM 633 OG1 THR A 44 -6.329 5.367 -1.097 1.00 0.00 O ATOM 634 CG2 THR A 44 -5.165 7.449 -1.536 1.00 0.00 C ATOM 0 H THR A 44 -4.159 4.622 0.625 1.00 0.00 H new ATOM 0 HA THR A 44 -5.048 7.378 1.211 1.00 0.00 H new ATOM 0 HB THR A 44 -6.907 7.213 -0.347 1.00 0.00 H new ATOM 0 HG1 THR A 44 -7.167 5.435 -1.601 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.727 7.588 -2.460 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.933 8.422 -1.103 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.238 6.917 -1.752 1.00 0.00 H new ATOM 642 N GLU A 45 -7.165 6.276 2.295 1.00 0.00 N ATOM 643 CA GLU A 45 -8.139 5.615 3.163 1.00 0.00 C ATOM 644 C GLU A 45 -8.851 4.505 2.366 1.00 0.00 C ATOM 645 O GLU A 45 -9.140 3.445 2.892 1.00 0.00 O ATOM 646 CB GLU A 45 -9.119 6.666 3.738 1.00 0.00 C ATOM 647 CG GLU A 45 -10.425 6.115 4.348 1.00 0.00 C ATOM 648 CD GLU A 45 -10.304 5.221 5.598 1.00 0.00 C ATOM 649 OE1 GLU A 45 -9.230 4.734 5.931 1.00 0.00 O ATOM 650 OE2 GLU A 45 -11.324 4.974 6.240 1.00 0.00 O ATOM 0 H GLU A 45 -7.331 7.271 2.142 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.646 5.143 4.013 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -8.597 7.238 4.505 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.380 7.363 2.942 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -11.062 6.963 4.601 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -10.943 5.546 3.576 1.00 0.00 H new ATOM 657 N ASP A 46 -9.093 4.794 1.070 1.00 0.00 N ATOM 658 CA ASP A 46 -9.727 3.805 0.183 1.00 0.00 C ATOM 659 C ASP A 46 -8.715 3.408 -0.900 1.00 0.00 C ATOM 660 O ASP A 46 -8.528 4.089 -1.902 1.00 0.00 O ATOM 661 CB ASP A 46 -11.057 4.312 -0.425 1.00 0.00 C ATOM 662 CG ASP A 46 -11.816 3.208 -1.192 1.00 0.00 C ATOM 663 OD1 ASP A 46 -11.202 2.222 -1.604 1.00 0.00 O ATOM 664 OD2 ASP A 46 -13.021 3.351 -1.376 1.00 0.00 O ATOM 0 H ASP A 46 -8.864 5.683 0.626 1.00 0.00 H new ATOM 0 HA ASP A 46 -10.000 2.928 0.770 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -11.693 4.699 0.372 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -10.851 5.143 -1.100 1.00 0.00 H new ATOM 669 N TYR A 47 -8.065 2.259 -0.630 1.00 0.00 N ATOM 670 CA TYR A 47 -7.076 1.787 -1.599 1.00 0.00 C ATOM 671 C TYR A 47 -7.770 1.297 -2.870 1.00 0.00 C ATOM 672 O TYR A 47 -7.273 1.487 -3.971 1.00 0.00 O ATOM 673 CB TYR A 47 -6.226 0.633 -1.028 1.00 0.00 C ATOM 674 CG TYR A 47 -5.303 0.093 -2.085 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.208 0.828 -2.508 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.552 -1.136 -2.684 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.378 0.336 -3.496 1.00 0.00 C ATOM 678 CE2 TYR A 47 -4.709 -1.637 -3.663 1.00 0.00 C ATOM 679 CZ TYR A 47 -3.614 -0.896 -4.075 1.00 0.00 C ATOM 680 OH TYR A 47 -2.754 -1.355 -5.051 1.00 0.00 O ATOM 0 H TYR A 47 -8.198 1.677 0.197 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.422 2.629 -1.826 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.646 0.987 -0.175 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.877 -0.162 -0.663 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.002 1.790 -2.063 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.416 -1.709 -2.382 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.532 0.923 -3.821 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -4.905 -2.603 -4.104 1.00 0.00 H new ATOM 0 HH TYR A 47 -1.918 -0.845 -5.016 1.00 0.00 H new ATOM 690 N ASP A 48 -8.910 0.616 -2.677 1.00 0.00 N ATOM 691 CA ASP A 48 -9.538 0.034 -3.857 1.00 0.00 C ATOM 692 C ASP A 48 -9.959 1.061 -4.910 1.00 0.00 C ATOM 693 O ASP A 48 -9.907 0.769 -6.101 1.00 0.00 O ATOM 694 CB ASP A 48 -10.705 -0.921 -3.544 1.00 0.00 C ATOM 695 CG ASP A 48 -10.118 -2.270 -3.123 1.00 0.00 C ATOM 696 OD1 ASP A 48 -9.509 -2.913 -3.983 1.00 0.00 O ATOM 697 OD2 ASP A 48 -10.256 -2.656 -1.969 1.00 0.00 O ATOM 0 H ASP A 48 -9.382 0.465 -1.785 1.00 0.00 H new ATOM 0 HA ASP A 48 -8.737 -0.565 -4.289 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.328 -0.512 -2.748 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.344 -1.041 -4.419 1.00 0.00 H new ATOM 702 N ARG A 49 -10.382 2.231 -4.433 1.00 0.00 N ATOM 703 CA ARG A 49 -10.758 3.293 -5.352 1.00 0.00 C ATOM 704 C ARG A 49 -9.533 3.834 -6.143 1.00 0.00 C ATOM 705 O ARG A 49 -9.595 4.033 -7.349 1.00 0.00 O ATOM 706 CB ARG A 49 -11.462 4.371 -4.510 1.00 0.00 C ATOM 707 CG ARG A 49 -11.801 5.673 -5.253 1.00 0.00 C ATOM 708 CD ARG A 49 -10.759 6.783 -4.994 1.00 0.00 C ATOM 709 NE ARG A 49 -11.410 7.946 -4.397 1.00 0.00 N ATOM 710 CZ ARG A 49 -10.751 8.898 -3.695 1.00 0.00 C ATOM 711 NH1 ARG A 49 -9.440 8.826 -3.487 1.00 0.00 N ATOM 712 NH2 ARG A 49 -11.436 9.926 -3.202 1.00 0.00 N ATOM 0 H ARG A 49 -10.470 2.460 -3.443 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.435 2.927 -6.124 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.385 3.950 -4.110 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -10.827 4.614 -3.658 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -11.858 5.474 -6.323 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -12.785 6.022 -4.940 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -9.977 6.413 -4.331 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -10.276 7.066 -5.929 1.00 0.00 H new ATOM 0 HE ARG A 49 -12.418 8.047 -4.516 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -8.907 8.040 -3.860 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -8.967 9.556 -2.955 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -12.443 9.989 -3.355 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -10.955 10.652 -2.671 1.00 0.00 H new ATOM 726 N ASP A 50 -8.449 4.096 -5.390 1.00 0.00 N ATOM 727 CA ASP A 50 -7.258 4.748 -5.956 1.00 0.00 C ATOM 728 C ASP A 50 -6.236 3.847 -6.703 1.00 0.00 C ATOM 729 O ASP A 50 -5.620 4.264 -7.683 1.00 0.00 O ATOM 730 CB ASP A 50 -6.518 5.450 -4.801 1.00 0.00 C ATOM 731 CG ASP A 50 -7.361 6.613 -4.262 1.00 0.00 C ATOM 732 OD1 ASP A 50 -7.603 7.564 -4.998 1.00 0.00 O ATOM 733 OD2 ASP A 50 -7.796 6.585 -3.114 1.00 0.00 O ATOM 0 H ASP A 50 -8.375 3.868 -4.399 1.00 0.00 H new ATOM 0 HA ASP A 50 -7.645 5.416 -6.726 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.316 4.737 -4.002 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.554 5.821 -5.149 1.00 0.00 H new ATOM 738 N LYS A 51 -5.986 2.647 -6.138 1.00 0.00 N ATOM 739 CA LYS A 51 -4.926 1.766 -6.624 1.00 0.00 C ATOM 740 C LYS A 51 -3.592 2.526 -6.787 1.00 0.00 C ATOM 741 O LYS A 51 -2.967 2.516 -7.842 1.00 0.00 O ATOM 742 CB LYS A 51 -5.292 0.999 -7.917 1.00 0.00 C ATOM 743 CG LYS A 51 -6.034 -0.352 -7.671 1.00 0.00 C ATOM 744 CD LYS A 51 -7.418 -0.296 -7.018 1.00 0.00 C ATOM 745 CE LYS A 51 -8.086 -1.687 -7.042 1.00 0.00 C ATOM 746 NZ LYS A 51 -9.396 -1.747 -6.397 1.00 0.00 N ATOM 0 H LYS A 51 -6.509 2.274 -5.345 1.00 0.00 H new ATOM 0 HA LYS A 51 -4.802 1.006 -5.852 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.919 1.637 -8.539 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.380 0.802 -8.480 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -6.137 -0.858 -8.631 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -5.394 -0.977 -7.048 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.327 0.052 -5.989 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -8.045 0.424 -7.544 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.192 -2.006 -8.079 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -7.423 -2.402 -6.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.041 -2.322 -6.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -9.300 -2.176 -5.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -9.781 -0.785 -6.302 1.00 0.00 H new ATOM 760 N LYS A 52 -3.185 3.165 -5.681 1.00 0.00 N ATOM 761 CA LYS A 52 -1.875 3.798 -5.594 1.00 0.00 C ATOM 762 C LYS A 52 -1.294 3.266 -4.285 1.00 0.00 C ATOM 763 O LYS A 52 -1.980 3.269 -3.264 1.00 0.00 O ATOM 764 CB LYS A 52 -1.935 5.330 -5.564 1.00 0.00 C ATOM 765 CG LYS A 52 -2.209 5.973 -6.935 1.00 0.00 C ATOM 766 CD LYS A 52 -1.112 5.728 -7.994 1.00 0.00 C ATOM 767 CE LYS A 52 -1.401 4.610 -9.009 1.00 0.00 C ATOM 768 NZ LYS A 52 -2.809 4.467 -9.391 1.00 0.00 N ATOM 0 H LYS A 52 -3.750 3.253 -4.837 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.275 3.565 -6.473 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.714 5.639 -4.867 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.991 5.713 -5.177 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -3.156 5.591 -7.317 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.330 7.048 -6.799 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.948 6.656 -8.541 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -0.181 5.493 -7.478 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.814 4.796 -9.908 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -1.056 3.664 -8.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -2.870 4.091 -10.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -3.282 3.813 -8.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -3.276 5.396 -9.351 1.00 0.00 H new ATOM 782 N TYR A 53 -0.049 2.771 -4.377 1.00 0.00 N ATOM 783 CA TYR A 53 0.587 2.142 -3.235 1.00 0.00 C ATOM 784 C TYR A 53 2.075 2.485 -3.197 1.00 0.00 C ATOM 785 O TYR A 53 2.655 3.094 -4.094 1.00 0.00 O ATOM 786 CB TYR A 53 0.407 0.608 -3.332 1.00 0.00 C ATOM 787 CG TYR A 53 1.170 -0.034 -4.462 1.00 0.00 C ATOM 788 CD1 TYR A 53 0.629 -0.101 -5.738 1.00 0.00 C ATOM 789 CD2 TYR A 53 2.425 -0.587 -4.240 1.00 0.00 C ATOM 790 CE1 TYR A 53 1.314 -0.728 -6.770 1.00 0.00 C ATOM 791 CE2 TYR A 53 3.118 -1.206 -5.266 1.00 0.00 C ATOM 792 CZ TYR A 53 2.558 -1.294 -6.530 1.00 0.00 C ATOM 793 OH TYR A 53 3.239 -1.973 -7.525 1.00 0.00 O ATOM 0 H TYR A 53 0.521 2.799 -5.223 1.00 0.00 H new ATOM 0 HA TYR A 53 0.122 2.511 -2.321 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.724 0.156 -2.392 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.653 0.385 -3.452 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -0.338 0.340 -5.931 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.865 -0.533 -3.255 1.00 0.00 H new ATOM 0 HE1 TYR A 53 0.880 -0.775 -7.758 1.00 0.00 H new ATOM 0 HE2 TYR A 53 4.098 -1.621 -5.081 1.00 0.00 H new ATOM 0 HH TYR A 53 4.169 -2.110 -7.250 1.00 0.00 H new ATOM 803 N GLY A 54 2.633 1.974 -2.092 1.00 0.00 N ATOM 804 CA GLY A 54 4.059 2.055 -1.823 1.00 0.00 C ATOM 805 C GLY A 54 4.567 0.705 -1.311 1.00 0.00 C ATOM 806 O GLY A 54 3.766 -0.186 -1.038 1.00 0.00 O ATOM 0 H GLY A 54 2.102 1.495 -1.365 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.594 2.335 -2.730 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.256 2.832 -1.084 1.00 0.00 H new ATOM 810 N PHE A 55 5.913 0.595 -1.168 1.00 0.00 N ATOM 811 CA PHE A 55 6.464 -0.631 -0.600 1.00 0.00 C ATOM 812 C PHE A 55 6.685 -0.311 0.870 1.00 0.00 C ATOM 813 O PHE A 55 6.830 0.835 1.267 1.00 0.00 O ATOM 814 CB PHE A 55 7.740 -1.133 -1.288 1.00 0.00 C ATOM 815 CG PHE A 55 7.426 -1.550 -2.693 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.888 -2.803 -2.964 1.00 0.00 C ATOM 817 CD2 PHE A 55 7.656 -0.673 -3.739 1.00 0.00 C ATOM 818 CE1 PHE A 55 6.585 -3.163 -4.269 1.00 0.00 C ATOM 819 CE2 PHE A 55 7.345 -1.027 -5.042 1.00 0.00 C ATOM 820 CZ PHE A 55 6.811 -2.277 -5.312 1.00 0.00 C ATOM 0 H PHE A 55 6.595 1.308 -1.427 1.00 0.00 H new ATOM 0 HA PHE A 55 5.775 -1.462 -0.748 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.496 -0.347 -1.292 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.157 -1.974 -0.734 1.00 0.00 H new ATOM 0 HD1 PHE A 55 6.706 -3.497 -2.157 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.083 0.298 -3.537 1.00 0.00 H new ATOM 0 HE1 PHE A 55 6.171 -4.139 -4.474 1.00 0.00 H new ATOM 0 HE2 PHE A 55 7.519 -0.329 -5.847 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.573 -2.559 -6.327 1.00 0.00 H new ATOM 830 N CYS A 56 6.581 -1.393 1.638 1.00 0.00 N ATOM 831 CA CYS A 56 6.552 -1.254 3.100 1.00 0.00 C ATOM 832 C CYS A 56 7.770 -2.039 3.611 1.00 0.00 C ATOM 833 O CYS A 56 8.351 -2.821 2.868 1.00 0.00 O ATOM 834 CB CYS A 56 5.205 -1.919 3.515 1.00 0.00 C ATOM 835 SG CYS A 56 4.292 -1.205 4.903 1.00 0.00 S ATOM 0 H CYS A 56 6.517 -2.350 1.291 1.00 0.00 H new ATOM 0 HA CYS A 56 6.603 -0.238 3.490 1.00 0.00 H new ATOM 0 HB2 CYS A 56 4.548 -1.912 2.645 1.00 0.00 H new ATOM 0 HB3 CYS A 56 5.408 -2.963 3.752 1.00 0.00 H new ATOM 840 N PRO A 57 8.163 -1.833 4.896 1.00 0.00 N ATOM 841 CA PRO A 57 9.222 -2.652 5.472 1.00 0.00 C ATOM 842 C PRO A 57 8.731 -4.108 5.573 1.00 0.00 C ATOM 843 O PRO A 57 7.728 -4.395 6.208 1.00 0.00 O ATOM 844 CB PRO A 57 9.479 -2.033 6.853 1.00 0.00 C ATOM 845 CG PRO A 57 8.210 -1.240 7.183 1.00 0.00 C ATOM 846 CD PRO A 57 7.594 -0.863 5.832 1.00 0.00 C ATOM 0 HA PRO A 57 10.136 -2.672 4.879 1.00 0.00 H new ATOM 0 HB2 PRO A 57 9.667 -2.804 7.601 1.00 0.00 H new ATOM 0 HB3 PRO A 57 10.355 -1.385 6.837 1.00 0.00 H new ATOM 0 HG2 PRO A 57 7.518 -1.838 7.776 1.00 0.00 H new ATOM 0 HG3 PRO A 57 8.445 -0.351 7.768 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.506 -0.926 5.859 1.00 0.00 H new ATOM 0 HD3 PRO A 57 7.847 0.159 5.550 1.00 0.00 H new ATOM 854 N GLU A 58 9.492 -5.004 4.913 1.00 0.00 N ATOM 855 CA GLU A 58 9.125 -6.423 4.887 1.00 0.00 C ATOM 856 C GLU A 58 8.904 -6.985 6.312 1.00 0.00 C ATOM 857 O GLU A 58 8.015 -7.783 6.576 1.00 0.00 O ATOM 858 CB GLU A 58 10.211 -7.223 4.139 1.00 0.00 C ATOM 859 CG GLU A 58 9.703 -8.568 3.586 1.00 0.00 C ATOM 860 CD GLU A 58 8.685 -8.408 2.438 1.00 0.00 C ATOM 861 OE1 GLU A 58 8.612 -7.334 1.841 1.00 0.00 O ATOM 862 OE2 GLU A 58 7.970 -9.365 2.155 1.00 0.00 O ATOM 0 H GLU A 58 10.345 -4.772 4.403 1.00 0.00 H new ATOM 0 HA GLU A 58 8.178 -6.524 4.358 1.00 0.00 H new ATOM 0 HB2 GLU A 58 10.594 -6.621 3.315 1.00 0.00 H new ATOM 0 HB3 GLU A 58 11.047 -7.408 4.814 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.552 -9.151 3.231 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.242 -9.135 4.395 1.00 0.00 H new ATOM 869 N THR A 59 9.775 -6.482 7.210 1.00 0.00 N ATOM 870 CA THR A 59 9.746 -6.836 8.626 1.00 0.00 C ATOM 871 C THR A 59 8.677 -6.014 9.383 1.00 0.00 C ATOM 872 O THR A 59 8.971 -5.335 10.363 1.00 0.00 O ATOM 873 CB THR A 59 11.154 -6.615 9.229 1.00 0.00 C ATOM 874 OG1 THR A 59 11.159 -6.813 10.627 1.00 0.00 O ATOM 875 CG2 THR A 59 11.765 -5.239 8.901 1.00 0.00 C ATOM 0 H THR A 59 10.513 -5.821 6.966 1.00 0.00 H new ATOM 0 HA THR A 59 9.473 -7.886 8.730 1.00 0.00 H new ATOM 0 HB THR A 59 11.782 -7.367 8.751 1.00 0.00 H new ATOM 0 HG1 THR A 59 10.476 -6.245 11.040 1.00 0.00 H new ATOM 0 HG21 THR A 59 12.751 -5.160 9.359 1.00 0.00 H new ATOM 0 HG22 THR A 59 11.857 -5.130 7.820 1.00 0.00 H new ATOM 0 HG23 THR A 59 11.120 -4.452 9.292 1.00 0.00 H new ATOM 883 N ALA A 60 7.445 -6.139 8.875 1.00 0.00 N ATOM 884 CA ALA A 60 6.259 -5.497 9.416 1.00 0.00 C ATOM 885 C ALA A 60 5.054 -6.179 8.743 1.00 0.00 C ATOM 886 O ALA A 60 5.230 -7.268 8.202 1.00 0.00 O ATOM 887 CB ALA A 60 6.281 -3.987 9.140 1.00 0.00 C ATOM 888 OXT ALA A 60 3.951 -5.635 8.728 1.00 0.00 O ATOM 0 H ALA A 60 7.249 -6.708 8.052 1.00 0.00 H new ATOM 0 HA ALA A 60 6.207 -5.605 10.499 1.00 0.00 H new ATOM 0 HB1 ALA A 60 5.383 -3.528 9.554 1.00 0.00 H new ATOM 0 HB2 ALA A 60 7.162 -3.545 9.605 1.00 0.00 H new ATOM 0 HB3 ALA A 60 6.313 -3.814 8.064 1.00 0.00 H new TER 894 ALA A 60